Time-dependent density-functional description of nuclear dynamics
T Nakatsukasa, K Matsuyanagi, M Matsuo… - Reviews of modern …, 2016 - APS
The basic concepts and recent developments in the time-dependent density-functional
theory (TDDFT) for describing nuclear dynamics at low energy are presented. The symmetry …
theory (TDDFT) for describing nuclear dynamics at low energy are presented. The symmetry …
Two-dimensional intrinsic ferrovalley with large valley polarization
Manipulation of the valley degree of freedom provides a novel paradigm in quantum
information technology. In this work, through first principles calculations, we demonstrate …
information technology. In this work, through first principles calculations, we demonstrate …
Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides
Due to mirror symmetry breaking, two-dimensional Janus transition metal dichalcogenides
MXY (M= Mo, W; X, Y= S, Se, Te) present charming electronic properties. However, there …
MXY (M= Mo, W; X, Y= S, Se, Te) present charming electronic properties. However, there …
Distributions of phonon lifetimes in Brillouin zones
Lattice thermal conductivities of zincblende-and wurtzite-type compounds with 33
combinations of elements are calculated with the single-mode relaxation-time approximation …
combinations of elements are calculated with the single-mode relaxation-time approximation …
Exotic topological phonon modes in semiconductors: Symmetry analysis and first-principles calculations for representative examples
G Ding, C Xie, J Gong, J Wang, J Bai, W Wang, D Li… - Physical Review B, 2023 - APS
Nowadays, it is recognized that semiconductors are prospective candidates for promising
thermoelectric materials and the gapless topological phonon modes can result in a high …
thermoelectric materials and the gapless topological phonon modes can result in a high …
Single pair of type-III Weyl points half-metals: as an example
The realization of Weyl systems with the minimum nonzero number of Weyl points (WPs)
and full spin polarization remains challenging in topology physics and spintronic. In this …
and full spin polarization remains challenging in topology physics and spintronic. In this …
Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl, CsSnBr, and CsSnI
L Huang, WRL Lambrecht - Physical Review B—Condensed Matter and …, 2013 - APS
The halide perovskites CsSn X 3, with X= Cl, Br, I, are investigated using quasiparticle self-
consistent GW electronic structure calculations. These materials are found to have an …
consistent GW electronic structure calculations. These materials are found to have an …
Phonons in single-layer and few-layer MoS and WS
A Molina-Sanchez, L Wirtz - Physical Review B—Condensed Matter and …, 2011 - APS
We report ab initio calculations of the phonon dispersion relations of the single-layer and
bulk dichalcogenides MoS 2 and WS 2. We explore in detail the behavior of the Raman …
bulk dichalcogenides MoS 2 and WS 2. We explore in detail the behavior of the Raman …
Pathways towards ferroelectricity in hafnia
The question of whether one can systematically identify (previously unknown) ferroelectric
phases of a given material is addressed, taking hafnia (HfO 2) as an example. Low free …
phases of a given material is addressed, taking hafnia (HfO 2) as an example. Low free …
Phonon-limited mobility in -type single-layer MoS from first principles
We study the phonon-limited mobility in intrinsic n-type single-layer MoS 2 for temperatures
T> 100 K. The materials properties including the electron-phonon interaction are calculated …
T> 100 K. The materials properties including the electron-phonon interaction are calculated …